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ACROSORGANICS-ZINC00388462

 MMsINC code: MMs00007023
Type: Neutral
Formula: C8H8O2
SMILES:   OC(=O)Cc1ccccc1
InChI:   InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.41575  SlogP: 1.31367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108212  Sterimol/B1: 2.9983  Sterimol/B2: 3.15736  Sterimol/B3: 3.61748
  Sterimol/B4: 3.61784  Sterimol/L: 10.6535 
 
 Surface and Volume Properties
  Accessible surface: 318.949  Positive charged surface: 185.698  Negative charged surface: 133.251  Volume: 134.875
  Hydrophobic surface: 225.696  Hydrophilic surface: 93.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00007024
ACROSORGANICS-ZINC00388462